4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile

C11H10N4O2S — CID 53499822

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile
SMILESCn1cnnc1S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C11H10N4O2S/c1-15-8-13-14-11(15)18(16,17)7-10-4-2-9(6-12)3-5-10/h2-5,8H,7H2,1H3
InChIKeyDHGMGALCMYJTTN-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.66
Rot. Bonds3

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile

4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile (PubChem CID 53499822) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile
PubChem CID53499822
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile
SMILESCn1cnnc1S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C11H10N4O2S/c1-15-8-13-14-11(15)18(16,17)7-10-4-2-9(6-12)3-5-10/h2-5,8H,7H2,1H3
InChIKeyDHGMGALCMYJTTN-UHFFFAOYSA-N
XLogP0.66
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile
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1-(4-cyanophenyl)-N-(1-methylpyrazol-3-yl)methanesulfonamide
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4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
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4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfonylmethyl]benzonitrile
CID 71861082
3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole
CID 47217757
1-(4-cyanophenyl)-N-(1,3-dimethylpyrazol-4-yl)methanesulfonamide
CID 102805690
4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
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4-(1-sulfanylethylsulfonylmethyl)benzonitrile
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1-(4-cyanophenyl)-N-ethyl-N-propan-2-ylmethanesulfonamide
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4-ethylbenzonitrile;fluoromethane
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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile (CID 53499822) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile is Cn1cnnc1S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile?
The InChIKey is DHGMGALCMYJTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-15-8-13-14-11(15)18(16,17)7-10-4-2-9(6-12)3-5-10/h2-5,8H,7H2,1H3.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile has a molecular weight of 262.29 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 53499822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).